SCHEMBL4681034

SCHEMBL4681034

C[C@@H]1CNC[C@H](C)N1C(=O)OCc1c(F)cc(OCc2ccsc2)cc1F

nearest known ligand 0.61

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 2/20 0.61
CYP1A2 P05177 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
PARP15 Q460N3 1/20 0.36
PARP10 Q53GL7 1/20 0.36
PARP3 Q9Y6F1 1/20 0.36
ENPP2 Q13822 1/20 0.35
ATXN2 Q99700 1/20 0.35
HPGD P15428 1/20 0.34
CPS1 P31327 6/20 0.33
MCHR1 Q99705 2/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4681036 1.00 HTR2C (0.61) HTR2CCYP1A2CYP2C9CYP2C19PARP15
Fumaric Acid SCHEMBL4684509 0.95 HTR2C (0.56) HTR2CCYP1A2CYP2C9CYP2C19PARP15
Fumaric Acid SCHEMBL4684514 0.95 HTR2C (0.56) HTR2CCYP1A2CYP2C9CYP2C19PARP15
Fumaric Acid SCHEMBL4684516 0.95 HTR2C (0.56) HTR2CCYP1A2CYP2C9CYP2C19PARP15
SCHEMBL4682708 0.87 HTR2C (0.47) HTR2CCYP1A2CYP2C9CYP2C19PARP15
SCHEMBL4682705 0.87 HTR2C (0.47) HTR2CCYP1A2CYP2C9CYP2C19PARP15
SCHEMBL4678399 0.85 HTR2C (0.64) HTR2C
SCHEMBL4678403 0.85 HTR2C (0.64) HTR2C
SCHEMBL4681069 0.83 HTR2C (0.65) HTR2CCPS1
SCHEMBL4681076 0.83 HTR2C (0.65) HTR2CCPS1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1343775-B1 PIPERAZINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-06-04 EP disclosed
US-7022707-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-04-04 US disclosed
US-20040235859-A1 Novel piperazine derivatives ADAMS DAVID REGINALD (GB) 2004-11-25 US disclosed
US-20020143020-A1 Novel piperazine derivatives VERNALIS RESEARCH LIMITED (GB) 2002-10-03 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20020143020-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 HTR2C 289/4885CYP1A2 14/4885CYP2C9 239/4885
US-20040235859-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 HTR2C 289/4885CYP1A2 14/4885CYP2C9 239/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.